Vibrational Frequencies calculated at HF/CEP-121G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
3400 |
3072 |
23.19 |
|
|
|
2 |
A' |
3370 |
3044 |
19.68 |
|
|
|
3 |
A' |
3216 |
2905 |
14.77 |
|
|
|
4 |
A' |
1836 |
1659 |
87.03 |
|
|
|
5 |
A' |
1734 |
1566 |
36.85 |
|
|
|
6 |
A' |
1572 |
1420 |
6.97 |
|
|
|
7 |
A' |
1457 |
1316 |
27.84 |
|
|
|
8 |
A' |
1440 |
1301 |
31.47 |
|
|
|
9 |
A' |
1391 |
1256 |
5.46 |
|
|
|
10 |
A' |
1123 |
1014 |
86.63 |
|
|
|
11 |
A' |
1092 |
986 |
18.61 |
|
|
|
12 |
A' |
1000 |
904 |
1.47 |
|
|
|
13 |
A' |
949 |
858 |
2.25 |
|
|
|
14 |
A' |
934 |
843 |
12.81 |
|
|
|
15 |
A" |
3256 |
2942 |
16.06 |
|
|
|
16 |
A" |
1282 |
1158 |
0.22 |
|
|
|
17 |
A" |
1130 |
1021 |
16.63 |
|
|
|
18 |
A" |
1080 |
976 |
0.35 |
|
|
|
19 |
A" |
840 |
759 |
2.80 |
|
|
|
20 |
A" |
602 |
544 |
32.57 |
|
|
|
21 |
A" |
395 |
357 |
4.33 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16548.5 cm
-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 14949.9 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.146 |
|
|
|
2 |
C |
-0.137 |
|
|
|
3 |
N |
-0.134 |
|
|
|
4 |
C |
-0.299 |
|
|
|
5 |
C |
-0.105 |
|
|
|
6 |
H |
0.201 |
|
|
|
7 |
H |
0.201 |
|
|
|
8 |
H |
0.201 |
|
|
|
9 |
H |
0.218 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.165 |
-2.252 |
0.000 |
2.258 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-36.104 |
-0.622 |
0.000 |
y |
-0.622 |
-23.476 |
0.000 |
z |
0.000 |
0.000 |
-29.078 |
|
Traceless |
| x | y | z |
x |
-9.827 |
-0.622 |
0.000 |
y |
-0.622 |
9.115 |
0.000 |
z |
0.000 |
0.000 |
0.712 |
|
Polar |
3z2-r2 | 1.425 |
x2-y2 | -12.628 |
xy | -0.622 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.146 |
-0.508 |
0.000 |
y |
-0.508 |
7.280 |
0.000 |
z |
0.000 |
0.000 |
4.002 |
<r2> (average value of r
2) Å
2
<r2> |
67.228 |
(<r2>)1/2 |
8.199 |